Co3W2Si intermetallic compound was synthesized by mechanical alloying (MA) of W, Co and Si elemental powder mixtures. The phase composition of the milled products was evaluated by X-ray diffraction (XRD) analysis. Morphological evolutions were characterized by transmission electron microscopy (TEM). The results showed that high energy ball milling performed in the present work led to the format...

By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The ab initio thermodynamic technique has the advantage of allowing identification of thermod...

Hydrogen is a key product of rumen fermentation and has been suggested to thermodynamically control the production of the various volatile fatty acids (VFA). Previous studies, however, have not accounted for the fact that only thermodynamic near-equilibrium conditions control the magnitude of reaction rate. Furthermore, the role of NAD, which is affected by hydrogen partial pressure (PH2), has ...

We derive the thermodynamic curvature of a two-dimensional ideal anyon gas of particles obeying fractional statistics. The statistical interactions of anyon gas can be attractive or repulsive. For attractive statistical interactions, thermodynamic curvature is positive and for repulsive statistical interactions, it is negative, which indicates a more stable anyon gas. There is a special case be...

Thermodynamic analysis and characterization of the investigated Ga-Ge-Sb alloys, which is of a practical importance in electric semiconductors industry, are presented in this paper. Thermodynamic analysis are done by the used of experimental investigation technique of Oelsen calorimetry and different thermal analysis (DTA) and thermodynamic predicting methods, while characterizations are done b...

Detailed thermodynamic analysis of fragment binding revealed that unlike drug-like compounds, fragments bind with significant enthalpic preference. This observation is in line with the size dependency of binding enthalpy contributions and is also supported by a large body of experimental data from direct binding thermodynamic measurements. The enthalpy-driven binding of fragments represents a t...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

using the lennard-jones (12-6) potential, a new equation of state is obtained that can predict properties of both gases and liquids relatively well. this equation of state is given as (z-a)v2=(a/v2)-b, where z is the compressibility factor, a and b are constants, and a is an adjustable parameter that depends on the temperature, volume and the nature of the fluid, and its expressions depends upo...

in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...